2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile

C16H12FN3 — CID 19368912

IUPAC2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile
SMILESCc1ccc(/C=N/N=C/c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C16H12FN3/c1-12-2-4-13(5-3-12)10-19-20-11-14-6-7-15(9-18)16(17)8-14/h2-8,10-11H,1H3/b19-10+,20-11+
InChIKeyMCSUOYJNWKQMQP-ROUMAOROSA-N
MW265.29 g/mol
LogP3.46
Rot. Bonds3

About 2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile

2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile (PubChem CID 19368912) has the molecular formula C16H12FN3 and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile
PubChem CID19368912
Molecular FormulaC16H12FN3
Molecular Weight265.29 g/mol
Exact Mass265.10
IUPAC Name2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile
SMILESCc1ccc(/C=N/N=C/c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C16H12FN3/c1-12-2-4-13(5-3-12)10-19-20-11-14-6-7-15(9-18)16(17)8-14/h2-8,10-11H,1H3/b19-10+,20-11+
InChIKeyMCSUOYJNWKQMQP-ROUMAOROSA-N
XLogP3.46
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile (CID 19368912) is 2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile is Cc1ccc(/C=N/N=C/c2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile?
The InChIKey is MCSUOYJNWKQMQP-ROUMAOROSA-N. The full InChI is InChI=1S/C16H12FN3/c1-12-2-4-13(5-3-12)10-19-20-11-14-6-7-15(9-18)16(17)8-14/h2-8,10-11H,1H3/b19-10+,20-11+.
What are the key properties of 2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile?
2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile has a molecular weight of 265.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile is sourced from PubChem (CID 19368912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).